LAMMPS (27 Jun 2024)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

# Created 2011-01-07

# General parameters

variable        sname index Si2H6

units           electron
newton          on
boundary        f f f

atom_style      electron

read_data       data.${sname}
read_data       data.Si2H6
Reading data file ...
  orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  22 atoms
  read_data CPU = 0.001 seconds

pair_style      eff/cut 1000.0 ecp 1 Si
pair_coeff      * *

compute         energies all pair eff/cut
variable        eke equal c_energies[1]
variable        epauli equal c_energies[2]
variable        estatics equal c_energies[3]
variable        errestrain equal c_energies[4]

comm_modify     vel yes

compute         peratom all stress/atom NULL
compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

compute         effTemp all temp/eff
compute         effPress all pressure effTemp

thermo          2
thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
thermo_modify   temp effTemp press effPress

# Minimization

min_style       cg
#dump            1 all xyz 2 ${sname}.min.xyz
compute         1 all property/atom spin eradius erforce
#dump            2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
min_modify      line quadratic
minimize        0 1.0e-5 1000 10000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- EFF package: doi:10.1002/jcc.21637

@Article{Jaramillo-Botero11,
 author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.},
 title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments},
 journal = {J.~Comp.\ Chem.},
 year =    2011,
 volume =  32,
 number =  3,
 pages =   {497--512}
}

- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419

@Article{Gissinger24,
 author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
 title = {Type Label Framework for Bonded Force Fields in LAMMPS},
 journal = {J. Phys. Chem. B},
 year =    2024,
 volume =  128,
 number =  13,
 pages =   {3282–-3297}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1002
  ghost atom cutoff = 1002
  binsize = 501, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eff/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes
   Step         TotEng         PotEng         KinEng         v_eke         v_epauli      v_estatics    v_errestrain       Temp          Press         v_press    
         0  -8.5010994     -8.5010994      0              5.4885963      1.6463577     -15.636053      0              0              3948.0425      3948.0425    
         2  -8.67691       -8.67691        0              5.5258385      1.589403      -15.792152      0              0              3880.1721      3880.1721    
         4  -8.848848      -8.848848       0              5.5663359      1.5311327     -15.946317      0              0              3788.6697      3788.6697    
         6  -9.0177692     -9.0177692      0              5.6106795      1.4710658     -16.099514      0              0              3671.1737      3671.1737    
         8  -9.185303      -9.185303       0              5.6598348      1.4083124     -16.25345       0              0              3523.4287      3523.4287    
        10  -9.3547798     -9.3547798      0              5.7155927      1.3410774     -16.41145       0              0              3336.9891      3336.9891    
        12  -9.5342746     -9.5342746      0              5.7820671      1.2650232     -16.581365      0              0              3091.6153      3091.6153    
        14  -9.753773      -9.753773       0              5.8743943      1.1639        -16.792067      0              0              2711.1247      2711.1247    
        16  -10.097143     -10.097143      0              6.0386279      0.98467639    -17.120448      0              0              1912.0559      1912.0559    
        18  -10.206415     -10.206415      0              6.0972556      0.92111471    -17.224785      0              0              1604.9272      1604.9272    
        20  -10.28471      -10.28471       0              6.1543746      0.86786676    -17.306951      0              0              1325.3681      1325.3681    
        22  -10.343227     -10.343227      0              6.2122367      0.82042286    -17.375887      0              0              1062.6534      1062.6534    
        24  -10.386164     -10.386164      0              6.2699963      0.77763016    -17.43379       0              0              820.84479      820.84479    
        26  -10.416263     -10.416263      0              6.3255676      0.73934069    -17.481171      0              0              608.7375       608.7375     
        28  -10.436521     -10.436521      0              6.3761026      0.70612619    -17.51875       0              0              434.68899      434.68899    
        30  -10.450247     -10.450247      0              6.4147546      0.68147364    -17.546475      0              0              302.62232      302.62232    
        32  -10.456683     -10.456683      0              6.416721       0.67361461    -17.547019      0              0              223.07929      223.07929    
        34  -10.458069     -10.458069      0              6.3974543      0.66990042    -17.525424      0              0              164.78914      164.78914    
        36  -10.458558     -10.458558      0              6.3763802      0.66472241    -17.49966       0              0              100.618        100.618      
        38  -10.459231     -10.459231      0              6.3293189      0.66038284    -17.448933      0              0             -3.1075375     -3.1075375    
        40  -10.459346     -10.459346      0              6.3132377      0.65807627    -17.43066       0              0             -29.981737     -29.981737    
        42  -10.459366     -10.459366      0              6.3179452      0.65719131    -17.434503      0              0             -45.500522     -45.500522    
        44  -10.459413     -10.459413      0              6.2985544      0.66239121    -17.420359      0              0              14.638842      14.638842    
        46  -10.459499     -10.459499      0              6.3129457      0.65696218    -17.429407      0              0             -46.926115     -46.926115    
        48  -10.459522     -10.459522      0              6.3120038      0.65909539    -17.430621      0              0             -27.058486     -27.058486    
        50  -10.459532     -10.459532      0              6.3113769      0.65958039    -17.430489      0              0             -16.067028     -16.067028    
        52  -10.459536     -10.459536      0              6.3181474      0.65939215    -17.437076      0              0             -15.311525     -15.311525    
        54  -10.459539     -10.459539      0              6.3204818      0.66055005    -17.440571      0              0             -0.1004938     -0.1004938    
        56  -10.459539     -10.459539      0              6.320264       0.6605463     -17.440349      0              0             -0.12138436    -0.12138436   
        58  -10.459539     -10.459539      0              6.3204128      0.66045741    -17.440409      0              0             -1.2175176     -1.2175176    
        60  -10.459539     -10.459539      0              6.3201688      0.66048114    -17.440189      0              0             -0.80979946    -0.80979946   
        62  -10.459539     -10.459539      0              6.3201369      0.6605348     -17.440211      0              0             -0.85945162    -0.85945162   
        64  -10.459539     -10.459539      0              6.3201036      0.66047761    -17.44012       0              0             -0.95534903    -0.95534903   
        66  -10.459539     -10.459539      0              6.3201475      0.66049137    -17.440178      0              0             -0.89220297    -0.89220297   
        68  -10.459539     -10.459539      0              6.3201605      0.6605388     -17.440238      0              0             -0.44631358    -0.44631358   
        70  -10.459539     -10.459539      0              6.3202978      0.66049413    -17.440331      0              0             -0.72919322    -0.72919322   
        72  -10.459539     -10.459539      0              6.3202928      0.66056005    -17.440392      0              0             -0.049401694   -0.049401694  
        74  -10.459539     -10.459539      0              6.3204368      0.66055883    -17.440535      0              0             -0.025056381   -0.025056381  
        76  -10.459539     -10.459539      0              6.3204403      0.66054902    -17.440528      0              0             -0.010774653   -0.010774653  
        78  -10.459539     -10.459539      0              6.3203876      0.66056716    -17.440494      0              0              0.087250755    0.087250755  
        80  -10.459539     -10.459539      0              6.3203944      0.66054525    -17.440479      0              0             -0.13822694    -0.13822694   
        82  -10.459539     -10.459539      0              6.3203511      0.66055332    -17.440443      0              0             -0.043784806   -0.043784806  
        84  -10.459539     -10.459539      0              6.32037        0.66054937    -17.440458      0              0             -0.10833935    -0.10833935   
        86  -10.459539     -10.459539      0              6.3203586      0.66055472    -17.440452      0              0             -0.047719128   -0.047719128  
        88  -10.459539     -10.459539      0              6.3203709      0.66055294    -17.440463      0              0             -0.055818341   -0.055818341  
Loop time of 0.00213866 on 4 procs for 88 steps with 22 atoms

95.0% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
     -8.50109938620958  -10.4595390706543   -10.459539070672
  Force two-norm initial, final = 3.2945156 4.7997573e-06
  Force max component initial, final = 1.8019385 2.1386971e-06
  Final line search alpha, max atom move = 1 2.1386971e-06
  Iterations, force evaluations = 88 127

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00027642 | 0.00052972 | 0.00096856 |   0.0 | 24.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00035997 | 0.00081245 | 0.0010746  |   0.0 | 37.99
Output  | 0.00037064 | 0.00039193 | 0.00045231 |   0.0 | 18.33
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0004046  |            |       | 18.92

Nlocal:            5.5 ave           7 max           3 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost:           16.5 ave          19 max          15 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs:          57.75 ave         109 max          29 min
Histogram: 1 1 0 1 0 0 0 0 0 1

Total # of neighbors = 231
Ave neighs/atom = 10.5
Neighbor list builds = 0
Dangerous builds = 0

#undump          1
#undump          2

Total wall time: 0:00:00
